使用CP2K计算相同类型键的键长，改变程度多大可以粗略看作键增强，进一步判断用什....

挨打祥 · 发表于 Post on 2022-7-14 10:41:22

请问各位老师，我使用了CP2K计算相同类型键的键长，并且用了Multiwfn中的IGMH分析，结果是两个片段之间形成了化学键。那么键长改变程度多大可以粗略看作键增强（我的改变了1%），用CP2K的输出文件进一步判断键能的改变应该用什么方法呢？

sobereva · 发表于 Post on 2022-7-14 20:03:35

我不清楚你是指因为什么而改变了键强
如果是替换了第一张图右下角的一个原子的元素，当前键长改变可以说明键强度变化，但前提是几何优化收敛限足够严

挨打祥 · 发表于 Post on 2022-7-14 20:19:55

sobereva 发表于 2022-7-14 20:03
我不清楚你是指因为什么而改变了键强
如果是替换了第一张图右下角的一个原子的元素，当前键长改变可以说明 ...

是的老师，仅仅是替换了一个原子的元素，这是我的参数设置

#Generated by Multiwfn
&GLOBAL
PROJECT Al12Mo2C
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 20.05560000 0.00000000 0.00000000
B 0.00000000 19.86790000 0.00000000
C 0.00000000 0.00000000 13.39860000
PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
Si 8.53706725 1.13525181 8.65428973
Si 6.17732536 0.57080477 10.62227609
Si 5.65106641 1.27492314 0.14577677
Si 2.46824269 1.32697704 0.18543662
Si 1.40228755 0.60160001 10.80516698
Si 3.64009140 1.03750174 8.80381810
Si 8.47649934 16.44485951 8.97009473
Si 6.13621138 17.35798819 10.82874852
Si 5.33619349 16.47346929 0.32170039
Si 2.24402108 16.42340218 0.16721453
Si 1.22660050 17.36553800 10.78279132
Al 3.58874906 16.45042252 9.10689443
O 7.26674555 1.26816806 9.64632207
O 6.07805014 1.43664785 11.99174700
O 4.05504176 1.00928932 0.31004360
O 2.02180504 1.46505895 12.03690028
O 2.15637811 1.03332948 9.43382027
O 4.71968435 0.58510966 9.91228428
O 7.27577057 16.51956281 10.03488147
O 6.09549851 16.72261275 12.32162053
O 3.78489283 16.94970285 0.19762935
O 1.67504371 16.45181327 12.05833804
O 1.95742656 16.86446956 9.45391817
O 4.72509936 17.27712584 10.08499223
O 6.62135634 18.91543287 10.93285564
O 1.62410249 18.90589628 11.14455352
O 8.70332818 2.51567350 7.81888702
O 8.35937464 19.78803104 7.58789515
O 8.04710894 17.15116335 7.56484956
O 3.97080824 2.51309067 8.23678935
O 3.64650919 19.82478666 7.56940508
O 3.88156082 17.17142861 7.36668427
O 19.88653129 0.92783093 10.57832869
O 19.66391413 17.27017208 10.61061931
O 8.82145566 14.90390518 8.63030623
O 3.90983922 14.80973134 8.74620412
O 5.42403702 14.91284574 0.74389027
O 2.16058979 14.90390518 0.72767797
Si 1.50617556 18.76264872 1.94788847
Si 3.92829037 19.39265983 3.81458142
Si 4.43188649 18.67483260 6.78505104
Si 7.61531188 18.54449918 6.87870725
Si 8.61147353 19.27285639 4.04168769
Si 6.43483926 18.81251715 1.99692734
Si 1.60023632 3.46098818 2.26784704
Si 3.92488092 2.63945052 4.14271313
Si 4.69581818 3.37654961 7.07767646
Si 7.77435278 3.44231235 6.87107005
Si 8.71957321 2.54209781 4.03431846
Si 6.37206523 3.40237787 2.30469319
O 2.79936065 18.66013036 2.92866599
O 4.02415614 18.58582441 5.23402910
O 6.00564942 18.76165533 7.06133017
O 7.97169989 18.47138531 5.30597959
O 7.90491474 18.76980117 2.67449455
O 5.38091748 19.33246009 3.12200779
O 2.79775620 3.48065740 3.35755517
O 3.92608426 3.13277047 5.67645088
O 6.24170383 2.88819662 6.93216767
O 8.29800450 3.39820562 5.34242378
O 7.90992864 3.11111446 2.74577510
O 5.39415418 2.86534854 3.49288103
O 3.52577448 1.06372737 4.08898475
O 8.33811570 0.98624256 4.28112067
O 1.35375300 17.37050497 1.13847904
O 1.65157866 0.12278362 0.90025193
O 2.10984912 2.72488248 0.91726816
O 6.05037341 17.32480880 1.50372488
O 6.43925149 19.86054888 0.75943265
O 6.05197786 2.64223202 0.91284662
O 10.19345926 18.96947356 3.89242729
O 10.31519675 2.69448460 3.77250982
O 1.21155880 4.98108121 1.88652288
O 6.13400526 4.97909442 2.05869489
O 4.62020857 4.93538504 7.48834355
O 7.85136629 4.96876311 7.40138664
Si 11.54139613 11.05132070 4.72997377
Si 13.95709315 10.47614499 2.79709174
Si 14.41696806 11.20748239 13.23808477
Si 17.60641013 11.24364197 13.22281037
Si 18.62463294 10.50733759 2.65439665
Si 16.44880090 10.99787604 4.67986301
Si 11.58892790 6.51587648 4.45744625
Si 13.96671984 7.34238112 2.58057036
Si 14.69754590 6.51428705 13.06685066
Si 17.78009162 6.48408784 13.20994771
Si 18.74797488 7.37635523 2.64515161
Si 16.41711305 6.53236684 4.40505772
O 12.80790727 11.13277909 3.72641863
O 14.03811778 11.31198754 1.41033664
O 16.01479771 11.00920075 13.02008955
O 17.98505986 11.30483510 1.39439230
O 17.93111029 11.01118754 4.02815510
O 15.39207133 10.54925886 3.53749837
O 12.83558400 6.56852642 3.43245335
O 13.95689260 6.71654227 1.09238786
O 16.24122544 7.01495813 13.18931387
O 18.34285176 6.52918798 1.32632741
O 17.95437479 6.77674201 3.93101525
O 15.42877308 7.13039063 3.25773560
O 13.60591960 8.92009106 2.50754799
O 18.34184898 8.92625011 2.42085905
O 11.40301249 12.45300104 5.53536362
O 11.69662648 9.84990878 5.81150876
O 11.99224602 7.22138561 5.86108358
O 16.12390018 12.48598175 5.22116645
O 16.41751416 9.93792358 5.90864861
O 16.15819525 7.27423423 5.82370149
O 0.15462868 10.79661422 2.80781062
O 0.29281176 7.25237954 2.89704529
O 11.21689652 4.97631291 4.77459111
O 16.13974410 4.95286879 4.61648763
O 14.63015909 4.95624633 12.63916735
O 17.86312181 4.95584898 12.67695140
Si 18.53999831 8.81578459 11.42244049
Si 16.12049072 9.39294708 9.49531985
Si 15.66482749 8.64472197 6.53704295
Si 12.47418209 8.61889370 6.52377834
Si 11.45595928 9.34725091 9.35543846
Si 13.63199188 8.85949397 11.38117280
Si 18.46779815 13.37169274 11.17537030
Si 16.10905903 12.52671095 9.27786057
Si 15.37863408 13.34705654 6.36634479
Si 12.29408280 13.37924254 6.51882086
Si 11.32158676 12.48399496 9.35476853
Si 13.66448195 13.32420846 11.10194597
O 17.27067938 8.73551827 10.42236898
O 16.03425164 8.55332963 8.11030657
O 14.06679728 8.82790401 6.30685501
O 12.10816739 8.55531642 8.09650601
O 12.15008359 8.84816926 10.72959888
O 14.68811977 9.31784642 10.24162187
O 17.22715873 13.30334716 10.14126635
O 16.12249628 13.15771545 7.79061597
O 13.83375121 12.84857093 6.49590925
O 11.72530598 13.32559921 8.03071888
O 12.12441242 13.08082668 10.63621064
O 14.64038744 12.72817146 9.94363700
O 16.47086206 10.94800762 9.19974673
O 11.71888819 10.93151726 9.12618842
O 18.67236527 7.41946858 12.23854921
O 18.39559799 10.02891856 12.49339058
O 18.05906502 12.65406419 12.57230834
O 13.95388426 7.36701732 11.91416911
O 13.66147361 9.91209531 12.61652372
O 13.93362810 12.57538730 12.51509632
O 9.87457522 9.03512620 9.50362698
O 9.72435877 12.62048744 9.61778305
O 18.81455947 14.91364046 11.51180915
O 13.94606257 14.90191839 11.31967322
O 15.44401534 14.89973293 5.91936749
O 12.21185484 14.91026291 5.99413168
Si 11.53237111 18.76205269 4.77874468
Si 13.93463088 19.31676445 2.82402292
Si 14.39490690 18.59853987 13.28471190
Si 17.56990894 18.55840671 13.25670883
Si 18.65251022 19.29848599 2.66390965
Si 16.44599311 18.80238452 4.67128790
Si 11.58912846 3.43595463 4.46803114
Si 13.96812373 2.57964814 2.60549176
Si 14.69654312 3.40615278 13.09364786
Si 17.77688273 3.43873613 13.23929065
Si 18.76662659 2.56256174 2.65761231
Si 16.42272862 3.37297338 4.42060010
O 12.81432506 18.67383921 3.79783317
O 13.95528815 18.46939852 1.44101943
O 15.98651932 18.89218743 13.15112786
O 18.03700386 18.48171662 1.40537915
O 17.93692642 18.83278241 4.03940993
O 15.39467856 19.23590210 3.51632858
O 12.85483738 3.36780773 3.46782565
O 13.95488704 3.21561961 1.12092688
O 16.23901932 2.90866056 13.23071554
O 18.34325287 3.42761011 1.35620629
O 17.96179536 3.11906162 3.95526672
O 15.43739699 2.76302885 3.27622567
O 13.58566344 1.00591178 2.53112953
O 18.39519688 1.00928932 2.39406185
O 11.38155300 17.37845213 5.61320948
O 11.65751806 0.11821401 5.83777002
O 11.96637430 2.73998209 5.88359323
O 16.15217857 17.29937789 5.19101960
O 16.37359240 19.84068098 5.91722372
O 16.16461304 2.64064259 5.84513925
O 0.17969818 18.98954014 2.84599663
O 0.30925735 2.70978288 2.91285564
Si 18.52836606 1.10088034 11.44026062
Si 16.11387238 0.52967821 9.51890138
Si 15.64256578 1.27651258 6.55030757
Si 12.45472816 1.34326872 6.54039260
Si 11.46598708 0.59166606 9.36387958
Si 13.62176352 1.05419077 11.40904189
Si 18.40362023 16.44664762 11.20457925
Si 16.10524847 17.27017208 9.26848155
Si 15.38946410 16.45876704 6.34182535
Si 12.31634452 16.43174669 6.53784687
Si 11.37653910 17.32858370 9.37165077
Si 13.69015312 16.48539002 11.12030206
O 17.26526437 1.20796832 10.43174800
O 15.99875323 1.35558682 8.12732279
O 14.04293112 1.12492050 6.30417529
O 12.10676350 1.40942883 8.11673789
O 12.14747636 1.09054903 10.74219356
O 14.68952366 0.58550701 10.28355949
O 17.20610035 16.45618421 10.11701489
O 16.11848516 16.67175093 7.76931220
O 13.84839180 16.97274961 6.44553052
O 11.82718843 16.45995911 8.07962377
O 12.14647358 16.77188514 10.69074294
O 14.63497243 17.07268515 9.93198022
O 16.48690654 18.84629258 9.23123344
O 11.75458716 18.88265084 9.11198590
O 18.66313969 2.47613638 12.29120571
O 18.38175962 19.72485112 12.47490052
O 17.88498241 17.11659321 12.59187029
O 13.95749426 2.53911762 11.95007735
O 13.60632071 19.85915812 12.63487980
O 14.01585606 17.21334988 12.53291645
O 9.87898745 0.87875722 9.51394390
O 9.77931112 17.18414407 9.60023089
Si 8.52623723 8.82452646 8.63727350
Si 6.12096912 9.37884087 10.57993652
Si 5.63662638 8.67213967 0.12822460
Si 2.45099488 8.62286728 0.14604474
Si 1.41331813 9.33850904 10.73964783
Si 3.61963469 8.84260625 8.71391350
Si 8.44120148 13.36454029 8.94423543
Si 6.07664624 12.49313420 10.80744475
Si 5.34582018 13.35122880 0.32638990
Si 2.25926334 13.37963990 0.18691047
Si 1.29398731 12.46670989 10.76108559
Si 3.63327250 13.25745231 8.97652606
O 7.25832220 8.71942527 9.63654109
O 6.03994450 8.53425645 11.96414588
O 4.03879673 8.90220995 0.31285731
O 2.04647342 8.50445460 11.98303791
O 2.13511918 8.89724298 9.35838616
O 4.68177926 9.31446888 9.84314750
O 7.19193816 13.30334716 9.96453882
O 6.06361010 13.12711889 12.29415340
O 3.79913231 12.85453130 0.23635130
O 1.72397938 13.33533448 12.06115175
O 2.09520853 12.98287793 9.45378419
O 4.61419189 12.62426234 10.12304426
O 6.49480550 10.92595425 10.88582656
O 1.64636420 10.91145068 11.05036136
O 8.66502198 7.43854176 7.80374660
O 8.38524636 10.04779307 7.57945403
O 8.03627892 12.66836908 7.53443474
O 3.91505368 7.32469869 8.22834823
O 3.68922762 9.82686202 7.42537013
O 3.86712079 12.49293552 7.55855222
O 19.88994074 9.02121867 10.55595302
O 19.75436489 12.64174609 10.50128674
Si 1.50196388 11.03224751 1.94440483
Si 3.92788926 10.44693918 3.87072155
Si 4.39979753 11.15900471 6.82645271
Si 7.59164627 11.26490062 6.85941327
Si 8.60585796 10.52998700 4.03659622
Si 6.42300646 11.00125359 1.99411364
Si 1.58499407 6.51488309 2.23756620
Si 3.93490872 7.31933436 4.14244516
Si 4.66753979 6.49680330 7.06159814
Si 7.74848106 6.49422047 6.86396879
Si 8.70733930 7.40039539 4.03726615
Si 6.37527413 6.56057926 2.28834689
O 2.77088170 11.09880498 2.94742403
O 4.02656281 11.28456984 5.25399302
O 6.00364386 11.01198225 7.04444794
O 7.98152713 11.34874316 5.29164308
O 7.89889806 11.00959811 2.66163189
O 5.35504576 10.51548343 3.11289674
O 2.80377288 6.53951928 3.29739546
O 3.92568314 6.70184003 5.63652305
O 6.20660653 7.01217663 6.93270361
O 8.27032777 6.53057873 5.33304476
O 7.91393976 6.84329948 2.73318041
O 5.39876696 7.10694651 3.46983544
O 3.57370736 8.89704430 4.18491872
O 8.32889012 8.95207838 4.30095060
O 1.36037135 12.44008691 1.15201163
O 1.64556198 9.83878276 0.85295488
O 2.03865174 7.22694863 0.85456271
O 6.09991074 12.50028664 1.47813355
O 6.40736309 9.96097034 0.74683796
O 6.07123123 7.30542683 0.88283375
O 10.19125314 10.81886627 3.86964967
O 10.30456728 7.25237954 3.78188884
Mo 0.27656672 16.79334247 8.00660140
Mo 2.33707907 16.82771394 5.77372471
C 0.20536934 16.75241460 5.89216834
&END COORD
&KIND Si
ELEMENT Si
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND Al
ELEMENT Al
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND O
ELEMENT O
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND Mo
ELEMENT Mo
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND C
ELEMENT C
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME Al12Mo2C-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 2 #Spin multiplicity
UKS
&QS
EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3(BJ)
REFERENCE_FUNCTIONAL PBE
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_GRID
USE_FINER_GRID T #Use finer grid for calculating XC
&END XC_GRID
&END XC
&MGRID
CUTOFF 850
REL_CUTOFF 80
NGRIDS 5 #The number of multigrids to use. 5 is optimal for MOLOPT-GTH basis sets
&END MGRID
&SCF
MAX_SCF 200 #Should be set to a small value (e.g. 30) if enabling outer SCF
EPS_SCF 3.0E-06 #Convergence threshold of density matrix during SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&OT
PRECONDITIONER FULL_KINETIC #FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large system
MINIMIZER DIIS #CG is worth to consider in difficult cases
LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive
&END OT
#Uncomment following lines can enable outer SCF
#&OUTER_SCF
# MAX_SCF 20 #Maximum number of steps of outer SCF
# EPS_SCF 3.0E-06 #Convergence threshold of outer SCF
#&END OUTER_SCF
&PRINT
&RESTART #Use "&RESTART OFF" can prevent generating wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
&END RESTART
&END PRINT
&END SCF
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION #Search for minimum
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
&BFGS
TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
# RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line
# RESTART_FILE_NAME to_be_specified
&END BFGS
MAX_ITER 250 #Maximum number of geometry optimization
#The following thresholds of geometry convergence are the default ones
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
&END GEO_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&END PRINT
&END MOTION

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[CP2K] 使用CP2K计算相同类型键的键长，改变程度多大可以粗略看作键增强，进一步判断用什....

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